N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide

C27H41FN4O — CID 142233381

IUPACN-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
SMILESCC/N=C(\C)C(=C(N)CC)C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C27H41FN4O/c1-4-24(29)26(19(3)30-5-2)20-12-15-32(16-13-20)17-14-25(22-10-7-11-23(28)18-22)31-27(33)21-8-6-9-21/h7,10-11,18,20-21,25H,4-6,8-9,12-17,29H2,1-3H3,(H,31,33)/b26-24?,30-19+/t25-/m0/s1
InChIKeyWPPBWHRNLOVBKO-OEBJJJRHSA-N
MW456.65 g/mol
LogP4.99
Rot. Bonds10

About N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide

N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide (PubChem CID 142233381) has the molecular formula C27H41FN4O and a molecular weight of 456.65 g/mol. Its IUPAC name is N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
PubChem CID142233381
Molecular FormulaC27H41FN4O
Molecular Weight456.65 g/mol
Exact Mass456.33
IUPAC NameN-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
SMILESCC/N=C(\C)C(=C(N)CC)C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C27H41FN4O/c1-4-24(29)26(19(3)30-5-2)20-12-15-32(16-13-20)17-14-25(22-10-7-11-23(28)18-22)31-27(33)21-8-6-9-21/h7,10-11,18,20-21,25H,4-6,8-9,12-17,29H2,1-3H3,(H,31,33)/b26-24?,30-19+/t25-/m0/s1
InChIKeyWPPBWHRNLOVBKO-OEBJJJRHSA-N
XLogP4.99
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-3-[4-[ethyl-(2-phenylacetyl)amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide
CID 57330016
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CID 10117959
N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide
CID 46837701
N-[1-phenyl-3-[4-(2-phenylpropanoylamino)piperidin-1-yl]propyl]cyclobutanecarboxamide
CID 23570398
1-(3-fluorophenyl)-N-methyl-3-(4-methylazepan-1-yl)propan-1-amine
CID 63624690
(2S)-2-[[1-(2-amino-2-oxoethyl)piperidine-4-carbonyl]amino]-2-(3-fluorophenyl)acetic acid
CID 97280866
1-acetyl-N-[1-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
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CID 59827737
N-[1-(3-fluorophenyl)ethyl]cyclopropanecarboxamide
CID 60630491
1-[3-(3-fluorophenyl)-3-(methylamino)propyl]pyrrolidin-3-ol
CID 62943222
2-(4-fluorophenyl)-N-[1-[(3S)-3-(3-fluorophenyl)-3-(methylamino)propyl]piperidin-4-yl]acetamide
CID 58631035
N-[3-[(3aS)-5-(4-fluoro-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91123202

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide (CID 142233381) is N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide is CC/N=C(\C)C(=C(N)CC)C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
The InChIKey is WPPBWHRNLOVBKO-OEBJJJRHSA-N. The full InChI is InChI=1S/C27H41FN4O/c1-4-24(29)26(19(3)30-5-2)20-12-15-32(16-13-20)17-14-25(22-10-7-11-23(28)18-22)31-27(33)21-8-6-9-21/h7,10-11,18,20-21,25H,4-6,8-9,12-17,29H2,1-3H3,(H,31,33)/b26-24?,30-19+/t25-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide has a molecular weight of 456.65 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide is sourced from PubChem (CID 142233381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).