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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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).