N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

C21H40N4O3 — CID 23766073

IUPACN-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(CC(C)C)CC2CCCCC2)CC1C(=O)NCCN
InChIInChI=1S/C21H40N4O3/c1-16(2)12-24(13-17-7-5-4-6-8-17)18-11-19(21(27)23-10-9-22)25(14-18)20(26)15-28-3/h16-19H,4-15,22H2,1-3H3,(H,23,27)
InChIKeyJTVRLRNVPRJNBW-UHFFFAOYSA-N
MW396.58 g/mol
LogP1.22
Rot. Bonds10

About N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide (PubChem CID 23766073) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
PubChem CID23766073
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC NameN-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(CC(C)C)CC2CCCCC2)CC1C(=O)NCCN
InChIInChI=1S/C21H40N4O3/c1-16(2)12-24(13-17-7-5-4-6-8-17)18-11-19(21(27)23-10-9-22)25(14-18)20(26)15-28-3/h16-19H,4-15,22H2,1-3H3,(H,23,27)
InChIKeyJTVRLRNVPRJNBW-UHFFFAOYSA-N
XLogP1.22
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-4-[cyclopropanecarbonyl(cyclopropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23852063
N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23848354
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23994933
N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23992530
N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23796494
N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23768567
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23738120
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23933316
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 23797419
(2R)-N-(4-aminocyclohexyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23933625
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23737421

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide (CID 23766073) is N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide is COCC(=O)N1CC(N(CC(C)C)CC2CCCCC2)CC1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The InChIKey is JTVRLRNVPRJNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-16(2)12-24(13-17-7-5-4-6-8-17)18-11-19(21(27)23-10-9-22)25(14-18)20(26)15-28-3/h16-19H,4-15,22H2,1-3H3,(H,23,27).
What are the key properties of N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23766073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).