(3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide

C42H51N3O3 — CID 158638265

IUPAC(3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCON(C)C(=O)C1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1.O=CC1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C22H28N2O2.C20H23NO/c1-23(26-2)22(25)20-13-14-21(15-20)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19;22-16-19-11-12-20(13-19)21(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h3-12,20-21H,13-17H2,1-2H3;1-10,16,19-20H,11-15H2/t20?,21-;19?,20-/m11/s1
InChIKeyIAAUUBLDPSQKMX-MKJYYMIPSA-N
MW645.89 g/mol
LogP7.93
Rot. Bonds13

About (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide

(3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide (PubChem CID 158638265) has the molecular formula C42H51N3O3 and a molecular weight of 645.89 g/mol. Its IUPAC name is (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide
PubChem CID158638265
Molecular FormulaC42H51N3O3
Molecular Weight645.89 g/mol
Exact Mass645.39
IUPAC Name(3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCON(C)C(=O)C1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1.O=CC1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C22H28N2O2.C20H23NO/c1-23(26-2)22(25)20-13-14-21(15-20)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19;22-16-19-11-12-20(13-19)21(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h3-12,20-21H,13-17H2,1-2H3;1-10,16,19-20H,11-15H2/t20?,21-;19?,20-/m11/s1
InChIKeyIAAUUBLDPSQKMX-MKJYYMIPSA-N
XLogP7.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
N-methoxy-N-methyl-4-phenylmethoxycyclohexane-1-carboxamide
CID 86642923
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
benzene;N-methoxy-N-methylcyclopropanecarboxamide
CID 170770192
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
CID 89477255
9-benzyl-N-methoxy-N-methyl-9-azabicyclo[3.3.1]nonane-3-carboxamide
CID 171950969
2-[(1S,3S)-3-(dibenzylamino)cyclopentyl]propan-2-ol
CID 71227791
cis-(1R,3S)-N,N-dibenzyl-3-methylcyclopentan-1-amine
CID 89453072
N-methoxy-N-methyl-3-phenylcyclobutane-1-carboxamide
CID 58053348
1-cyclopropyl-2-[4-(dibenzylamino)cyclohexyl]oxyethanone
CID 139369144
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The IUPAC name of (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide (CID 158638265) is (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide is CON(C)C(=O)C1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1.O=CC1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The InChIKey is IAAUUBLDPSQKMX-MKJYYMIPSA-N. The full InChI is InChI=1S/C22H28N2O2.C20H23NO/c1-23(26-2)22(25)20-13-14-21(15-20)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19;22-16-19-11-12-20(13-19)21(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h3-12,20-21H,13-17H2,1-2H3;1-10,16,19-20H,11-15H2/t20?,21-;19?,20-/m11/s1.
What are the key properties of (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide?
(3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide has a molecular weight of 645.89 g/mol, XLogP of 7.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(dibenzylamino)cyclopentane-1-carbaldehyde;(3R)-3-(dibenzylamino)-N-methoxy-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 158638265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).