acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C21H29Cl2F2N5O2 — CID 143061760

IUPACacetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESC#C.COc1cc(N2CCN(C(=O)CN(/N=C(\CCl)C(F)F)C(C)CN)CC2)ccc1Cl
InChIInChI=1S/C19H27Cl2F2N5O2.C2H2/c1-13(11-24)28(25-16(10-20)19(22)23)12-18(29)27-7-5-26(6-8-27)14-3-4-15(21)17(9-14)30-2;1-2/h3-4,9,13,19H,5-8,10-12,24H2,1-2H3;1-2H/b25-16+;
InChIKeyRIYYJZJPKJAKJR-SRTPWMEPSA-N
MW492.40 g/mol
LogP2.76
Rot. Bonds9

About acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 143061760) has the molecular formula C21H29Cl2F2N5O2 and a molecular weight of 492.40 g/mol. Its IUPAC name is acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameacetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID143061760
Molecular FormulaC21H29Cl2F2N5O2
Molecular Weight492.40 g/mol
Exact Mass491.17
IUPAC Nameacetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESC#C.COc1cc(N2CCN(C(=O)CN(/N=C(\CCl)C(F)F)C(C)CN)CC2)ccc1Cl
InChIInChI=1S/C19H27Cl2F2N5O2.C2H2/c1-13(11-24)28(25-16(10-20)19(22)23)12-18(29)27-7-5-26(6-8-27)14-3-4-15(21)17(9-14)30-2;1-2/h3-4,9,13,19H,5-8,10-12,24H2,1-2H3;1-2H/b25-16+;
InChIKeyRIYYJZJPKJAKJR-SRTPWMEPSA-N
XLogP2.76
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
CID 143061332
(2E)-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]pentanehydrazide;ethane
CID 143061667
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone
CID 143061796
2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 163998122
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061325
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277
2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid
CID 143413541
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-imidazo[1,2-a]pyridin-1-ium-1-ylethanone
CID 58644935

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 143061760) is acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is C#C.COc1cc(N2CCN(C(=O)CN(/N=C(\CCl)C(F)F)C(C)CN)CC2)ccc1Cl.
What is the InChIKey of acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is RIYYJZJPKJAKJR-SRTPWMEPSA-N. The full InChI is InChI=1S/C19H27Cl2F2N5O2.C2H2/c1-13(11-24)28(25-16(10-20)19(22)23)12-18(29)27-7-5-26(6-8-27)14-3-4-15(21)17(9-14)30-2;1-2/h3-4,9,13,19H,5-8,10-12,24H2,1-2H3;1-2H/b25-16+;.
What are the key properties of acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 492.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143061760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).