N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

C27H34N4O — CID 15958353

IUPACN-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C27H34N4O/c1-20-28-25-12-5-6-13-26(25)31(20)23-14-17-30(18-15-23)19-16-24(21-8-3-2-4-9-21)29-27(32)22-10-7-11-22/h2-6,8-9,12-13,22-24H,7,10-11,14-19H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyALDSFVOFVJGKIF-DEOSSOPVSA-N
MW430.60 g/mol
LogP5.03
Rot. Bonds7

About N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 15958353) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
PubChem CID15958353
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC NameN-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C27H34N4O/c1-20-28-25-12-5-6-13-26(25)31(20)23-14-17-30(18-15-23)19-16-24(21-8-3-2-4-9-21)29-27(32)22-10-7-11-22/h2-6,8-9,12-13,22-24H,7,10-11,14-19H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyALDSFVOFVJGKIF-DEOSSOPVSA-N
XLogP5.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (CID 15958353) is N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is Cc1nc2ccccc2n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The InChIKey is ALDSFVOFVJGKIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N4O/c1-20-28-25-12-5-6-13-26(25)31(20)23-14-17-30(18-15-23)19-16-24(21-8-3-2-4-9-21)29-27(32)22-10-7-11-22/h2-6,8-9,12-13,22-24H,7,10-11,14-19H2,1H3,(H,29,32)/t24-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 430.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is sourced from PubChem (CID 15958353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).