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

C28H36N4O — CID 11525100

IUPACN-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1(C)CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C28H36N4O/c1-21-29-25-13-6-7-14-26(25)32(21)28(2)16-19-31(20-17-28)18-15-24(22-9-4-3-5-10-22)30-27(33)23-11-8-12-23/h3-7,9-10,13-14,23-24H,8,11-12,15-20H2,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyLKGIWTVSYFHATA-DEOSSOPVSA-N
MW444.62 g/mol
LogP5.20
Rot. Bonds7

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

N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 11525100) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
PubChem CID11525100
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC NameN-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1(C)CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C28H36N4O/c1-21-29-25-13-6-7-14-26(25)32(21)28(2)16-19-31(20-17-28)18-15-24(22-9-4-3-5-10-22)30-27(33)23-11-8-12-23/h3-7,9-10,13-14,23-24H,8,11-12,15-20H2,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyLKGIWTVSYFHATA-DEOSSOPVSA-N
XLogP5.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.20
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-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (CID 11525100) is N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is Cc1nc2ccccc2n1C1(C)CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The InChIKey is LKGIWTVSYFHATA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N4O/c1-21-29-25-13-6-7-14-26(25)32(21)28(2)16-19-31(20-17-28)18-15-24(22-9-4-3-5-10-22)30-27(33)23-11-8-12-23/h3-7,9-10,13-14,23-24H,8,11-12,15-20H2,1-2H3,(H,30,33)/t24-/m0/s1.
What are the key properties of N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 444.62 g/mol, XLogP of 5.20, 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-methyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is sourced from PubChem (CID 11525100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).