1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide

C21H31N5O5 — CID 167805562

IUPAC1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(C2(C(N)=O)CCCCC2)CC1
InChIInChI=1S/C21H31N5O5/c1-15(19(27)23-17-14-16(26(29)30)6-7-18(17)31-2)24-10-12-25(13-11-24)21(20(22)28)8-4-3-5-9-21/h6-7,14-15H,3-5,8-13H2,1-2H3,(H2,22,28)(H,23,27)
InChIKeyJVQUBMOWQIOAMP-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.74
Rot. Bonds7

About 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide

1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 167805562) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
PubChem CID167805562
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Name1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(C2(C(N)=O)CCCCC2)CC1
InChIInChI=1S/C21H31N5O5/c1-15(19(27)23-17-14-16(26(29)30)6-7-18(17)31-2)24-10-12-25(13-11-24)21(20(22)28)8-4-3-5-9-21/h6-7,14-15H,3-5,8-13H2,1-2H3,(H2,22,28)(H,23,27)
InChIKeyJVQUBMOWQIOAMP-UHFFFAOYSA-N
XLogP1.74
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 42916724
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583953
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
CID 47535135
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 41093099
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55494767
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CID 60867927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide (CID 167805562) is 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(C2(C(N)=O)CCCCC2)CC1.
What is the InChIKey of 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is JVQUBMOWQIOAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-15(19(27)23-17-14-16(26(29)30)6-7-18(17)31-2)24-10-12-25(13-11-24)21(20(22)28)8-4-3-5-9-21/h6-7,14-15H,3-5,8-13H2,1-2H3,(H2,22,28)(H,23,27).
What are the key properties of 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide?
1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 167805562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).