N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide

C28H31N5O2 — CID 42318665

IUPACN-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCC(N[C@H](C)c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIInChI=1S/C28H31N5O2/c1-19(27-31-25-5-3-4-6-26(25)32-27)29-22-15-17-33(18-16-22)23-11-9-21(10-12-23)30-28(34)20-7-13-24(35-2)14-8-20/h3-14,19,22,29H,15-18H2,1-2H3,(H,30,34)(H,31,32)/t19-/m1/s1
InChIKeyZCUPUOMAWCATLQ-LJQANCHMSA-N
MW469.59 g/mol
LogP5.14
Rot. Bonds7

About N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide

N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide (PubChem CID 42318665) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide
PubChem CID42318665
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC NameN-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCC(N[C@H](C)c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIInChI=1S/C28H31N5O2/c1-19(27-31-25-5-3-4-6-26(25)32-27)29-22-15-17-33(18-16-22)23-11-9-21(10-12-23)30-28(34)20-7-13-24(35-2)14-8-20/h3-14,19,22,29H,15-18H2,1-2H3,(H,30,34)(H,31,32)/t19-/m1/s1
InChIKeyZCUPUOMAWCATLQ-LJQANCHMSA-N
XLogP5.14
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]pyridine-4-carboxamide
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4-methoxy-N-[4-[4-[[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide
CID 26400741
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CID 53410318
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CID 53411479
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
CID 71543447
N-(1H-benzimidazol-2-ylmethyl)-4-(4-methoxypiperidin-1-yl)benzamide
CID 91813649
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide (CID 42318665) is N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(N3CCC(N[C@H](C)c4nc5ccccc5[nH]4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
The InChIKey is ZCUPUOMAWCATLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19(27-31-25-5-3-4-6-26(25)32-27)29-22-15-17-33(18-16-22)23-11-9-21(10-12-23)30-28(34)20-7-13-24(35-2)14-8-20/h3-14,19,22,29H,15-18H2,1-2H3,(H,30,34)(H,31,32)/t19-/m1/s1.
What are the key properties of N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide has a molecular weight of 469.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 42318665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).