2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide

C24H41N7O3 — CID 22260468

IUPAC2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide
SMILESCC(C)CC(/N=C(\NC(N)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C2CCC(C)CC2)C1
InChIInChI=1S/C24H41N7O3/c1-17(2)14-20(27-23(28-22(26)33)30-10-12-34-13-11-30)21(32)29-24(15-25)8-9-31(16-24)19-6-4-18(3)5-7-19/h17-20H,4-14,16H2,1-3H3,(H,29,32)(H3,26,27,28,33)
InChIKeyLTXNMJNGQZALOC-UHFFFAOYSA-N
MW475.64 g/mol
LogP1.42
Rot. Bonds6

About 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide

2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide (PubChem CID 22260468) has the molecular formula C24H41N7O3 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide
PubChem CID22260468
Molecular FormulaC24H41N7O3
Molecular Weight475.64 g/mol
Exact Mass475.33
IUPAC Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide
SMILESCC(C)CC(/N=C(\NC(N)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C2CCC(C)CC2)C1
InChIInChI=1S/C24H41N7O3/c1-17(2)14-20(27-23(28-22(26)33)30-10-12-34-13-11-30)21(32)29-24(15-25)8-9-31(16-24)19-6-4-18(3)5-7-19/h17-20H,4-14,16H2,1-3H3,(H,29,32)(H3,26,27,28,33)
InChIKeyLTXNMJNGQZALOC-UHFFFAOYSA-N
XLogP1.42
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide?
The IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide (CID 22260468) is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide.
What is the SMILES notation for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide?
The canonical SMILES for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide is CC(C)CC(/N=C(\NC(N)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C2CCC(C)CC2)C1.
What is the InChIKey of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide?
The InChIKey is LTXNMJNGQZALOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O3/c1-17(2)14-20(27-23(28-22(26)33)30-10-12-34-13-11-30)21(32)29-24(15-25)8-9-31(16-24)19-6-4-18(3)5-7-19/h17-20H,4-14,16H2,1-3H3,(H,29,32)(H3,26,27,28,33).
What are the key properties of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide?
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide has a molecular weight of 475.64 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4-methylpentanamide is sourced from PubChem (CID 22260468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).