N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide

C25H39N3O4 — CID 70830419

IUPACN-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide
SMILESCOCCCOc1cc(C(=O)N[C@@H]2CNC[C@H]2CNC(=O)CC2CCCCC2)ccc1C
InChIInChI=1S/C25H39N3O4/c1-18-9-10-20(14-23(18)32-12-6-11-31-2)25(30)28-22-17-26-15-21(22)16-27-24(29)13-19-7-4-3-5-8-19/h9-10,14,19,21-22,26H,3-8,11-13,15-17H2,1-2H3,(H,27,29)(H,28,30)/t21-,22+/m0/s1
InChIKeyCSJZUUAHBVGMQV-FCHUYYIVSA-N
MW445.60 g/mol
LogP2.81
Rot. Bonds11

About N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide

N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide (PubChem CID 70830419) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide
PubChem CID70830419
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC NameN-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide
SMILESCOCCCOc1cc(C(=O)N[C@@H]2CNC[C@H]2CNC(=O)CC2CCCCC2)ccc1C
InChIInChI=1S/C25H39N3O4/c1-18-9-10-20(14-23(18)32-12-6-11-31-2)25(30)28-22-17-26-15-21(22)16-27-24(29)13-19-7-4-3-5-8-19/h9-10,14,19,21-22,26H,3-8,11-13,15-17H2,1-2H3,(H,27,29)(H,28,30)/t21-,22+/m0/s1
InChIKeyCSJZUUAHBVGMQV-FCHUYYIVSA-N
XLogP2.81
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide
CID 148858619
2-cyclopentyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 60538479
N-(cyclobutylmethyl)-5-(2,5-dimethylphenoxy)pentanamide
CID 47723201
N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
CID 59512490
3-(cyclohexylmethoxy)-4-methylbenzohydrazide
CID 163359298
N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143248806
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
2-(azetidin-3-yl)-N-(cyclohexylmethyl)acetamide
CID 64615957
3-methoxy-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9084365
N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047
3-(3-methoxypropoxy)-4-(2-phenylethyl)-N-[(3R)-piperidin-3-yl]benzamide
CID 70954342
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide?
The IUPAC name of N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide (CID 70830419) is N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide.
What is the SMILES notation for N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide?
The canonical SMILES for N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide is COCCCOc1cc(C(=O)N[C@@H]2CNC[C@H]2CNC(=O)CC2CCCCC2)ccc1C.
What is the InChIKey of N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide?
The InChIKey is CSJZUUAHBVGMQV-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-18-9-10-20(14-23(18)32-12-6-11-31-2)25(30)28-22-17-26-15-21(22)16-27-24(29)13-19-7-4-3-5-8-19/h9-10,14,19,21-22,26H,3-8,11-13,15-17H2,1-2H3,(H,27,29)(H,28,30)/t21-,22+/m0/s1.
What are the key properties of N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide?
N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide has a molecular weight of 445.60 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[[(2-cyclohexylacetyl)amino]methyl]pyrrolidin-3-yl]-3-(3-methoxypropoxy)-4-methylbenzamide is sourced from PubChem (CID 70830419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).