2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide

C22H31F2N5O2 — CID 90858304

IUPAC2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
SMILESCCN1CCC(=NC(=O)NC(C(=O)NC)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H31F2N5O2/c1-6-29-10-9-17(27-21(31)28-19(20(30)26-5)22(2,3)4)14(12-29)18(25)13-7-8-15(23)16(24)11-13/h7-8,11,19H,6,9-10,12,25H2,1-5H3,(H,26,30)(H,28,31)
InChIKeyBYTMOPTVPHEHEX-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.67
Rot. Bonds4

About 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide

2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide (PubChem CID 90858304) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
PubChem CID90858304
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
SMILESCCN1CCC(=NC(=O)NC(C(=O)NC)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H31F2N5O2/c1-6-29-10-9-17(27-21(31)28-19(20(30)26-5)22(2,3)4)14(12-29)18(25)13-7-8-15(23)16(24)11-13/h7-8,11,19H,6,9-10,12,25H2,1-5H3,(H,26,30)(H,28,31)
InChIKeyBYTMOPTVPHEHEX-UHFFFAOYSA-N
XLogP2.67
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N~1~-{(3S,4R)-1-Benzyl-4-[(dimethylamino)methyl]tetrahydro-1H-pyrrol-3-YL}-2-[4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl]acetamide
CID 91910929
N-benzyl-2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetamide
CID 3163985
N-[2-(diethylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]-N-methylpentanamide
CID 43072470
2-[4-(4-fluorobenzyl)-2,3-dioxopiperazino]-N~1~-isopropylbutanamide
CID 53005711
N-allyl-2-[4-(4-fluorobenzyl)-2,3-dioxopiperazin-1-yl]butanamide
CID 53005719
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide
CID 53005722
N-[1-(4-fluorophenyl)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide
CID 56873610
N-(4-fluorobenzyl)-4-isobutyl-2-methyl-3-oxo-1-piperazinecarboxamide
CID 56916075
5-[3-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 100057264
3-[1-[(2,6-Difluorophenyl)methyl]piperidin-3-yl]-1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 136527206
3-amino-3-[(3R)-3-[3-(benzylamino)-2-oxopiperidin-1-yl]piperidin-1-yl]-2-fluoro-N'-methylprop-2-enimidamide
CID 68385733
(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 68915659

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The IUPAC name of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide (CID 90858304) is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The canonical SMILES for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide is CCN1CCC(=NC(=O)NC(C(=O)NC)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The InChIKey is BYTMOPTVPHEHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-6-29-10-9-17(27-21(31)28-19(20(30)26-5)22(2,3)4)14(12-29)18(25)13-7-8-15(23)16(24)11-13/h7-8,11,19H,6,9-10,12,25H2,1-5H3,(H,26,30)(H,28,31).
What are the key properties of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide has a molecular weight of 435.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 90858304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).