(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one

C25H32N4O2 — CID 56933122

IUPAC(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](N)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C25H32N4O2/c1-31-16-8-15-29-23-13-6-5-12-22(23)27-25(29)20-11-7-14-28(18-20)24(30)17-21(26)19-9-3-2-4-10-19/h2-6,9-10,12-13,20-21H,7-8,11,14-18,26H2,1H3/t20?,21-/m1/s1
InChIKeyHXLMQQRAPXCXKH-BPGUCPLFSA-N
MW420.56 g/mol
LogP3.87
Rot. Bonds8

About (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one

(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 56933122) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID56933122
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](N)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C25H32N4O2/c1-31-16-8-15-29-23-13-6-5-12-22(23)27-25(29)20-11-7-14-28(18-20)24(30)17-21(26)19-9-3-2-4-10-19/h2-6,9-10,12-13,20-21H,7-8,11,14-18,26H2,1H3/t20?,21-/m1/s1
InChIKeyHXLMQQRAPXCXKH-BPGUCPLFSA-N
XLogP3.87
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one
CID 157225711
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
CID 66786325
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 66785129
3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784478
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide
CID 66786264
3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide
CID 140577949
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]benzonitrile
CID 66786711
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide
CID 66786146

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one (CID 56933122) is (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one is COCCCn1c(C2CCCN(C(=O)C[C@@H](N)c3ccccc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is HXLMQQRAPXCXKH-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-31-16-8-15-29-23-13-6-5-12-22(23)27-25(29)20-11-7-14-28(18-20)24(30)17-21(26)19-9-3-2-4-10-19/h2-6,9-10,12-13,20-21H,7-8,11,14-18,26H2,1H3/t20?,21-/m1/s1.
What are the key properties of (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 420.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 56933122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).