[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate

C30H32N2O3 — CID 91180812

IUPAC[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate
SMILESCc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)Oc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-21-5-14-26(31-29(33)24-10-11-24)19-28(21)23-8-12-25(13-9-23)30(34)35-27-15-6-22(7-16-27)20-32-17-3-2-4-18-32/h5-9,12-16,19,24H,2-4,10-11,17-18,20H2,1H3,(H,31,33)
InChIKeyKHIUIQNFXRCVDW-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.22
Rot. Bonds7

About [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate

[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate (PubChem CID 91180812) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate.

Molecular Properties

Compound Name[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate
PubChem CID91180812
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate
SMILESCc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)Oc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-21-5-14-26(31-29(33)24-10-11-24)19-28(21)23-8-12-25(13-9-23)30(34)35-27-15-6-22(7-16-27)20-32-17-3-2-4-18-32/h5-9,12-16,19,24H,2-4,10-11,17-18,20H2,1H3,(H,31,33)
InChIKeyKHIUIQNFXRCVDW-UHFFFAOYSA-N
XLogP6.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate with MolForge

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Related Compounds

4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide
CID 159371933
4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284727
(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
CID 71588885
4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 90785697
4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588888
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 44530055
4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44526868
4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588921
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211

Frequently Asked Questions

What is the IUPAC name of [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate?
The IUPAC name of [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate (CID 91180812) is [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate.
What is the SMILES notation for [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate?
The canonical SMILES for [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate is Cc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)Oc2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate?
The InChIKey is KHIUIQNFXRCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-21-5-14-26(31-29(33)24-10-11-24)19-28(21)23-8-12-25(13-9-23)30(34)35-27-15-6-22(7-16-27)20-32-17-3-2-4-18-32/h5-9,12-16,19,24H,2-4,10-11,17-18,20H2,1H3,(H,31,33).
What are the key properties of [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate?
[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate has a molecular weight of 468.60 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate is sourced from PubChem (CID 91180812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).