N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

C23H41N7O3 — CID 91282381

IUPACN-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)C)/N=C(\NC(=O)NCC)N2CCOCC2)CC1
InChIInChI=1S/C23H41N7O3/c1-5-9-29-10-7-23(17-24,8-11-29)28-20(31)19(16-18(3)4)26-21(27-22(32)25-6-2)30-12-14-33-15-13-30/h18-19H,5-16H2,1-4H3,(H,28,31)(H2,25,26,27,32)
InChIKeyUQPJUBLTFHYOFJ-UHFFFAOYSA-N
MW463.63 g/mol
LogP1.29
Rot. Bonds8

About N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (PubChem CID 91282381) has the molecular formula C23H41N7O3 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
PubChem CID91282381
Molecular FormulaC23H41N7O3
Molecular Weight463.63 g/mol
Exact Mass463.33
IUPAC NameN-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)C)/N=C(\NC(=O)NCC)N2CCOCC2)CC1
InChIInChI=1S/C23H41N7O3/c1-5-9-29-10-7-23(17-24,8-11-29)28-20(31)19(16-18(3)4)26-21(27-22(32)25-6-2)30-12-14-33-15-13-30/h18-19H,5-16H2,1-4H3,(H,28,31)(H2,25,26,27,32)
InChIKeyUQPJUBLTFHYOFJ-UHFFFAOYSA-N
XLogP1.29
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 51.29
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 N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The IUPAC name of N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (CID 91282381) is N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.
What is the SMILES notation for N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The canonical SMILES for N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is CCCN1CCC(C#N)(NC(=O)C(CC(C)C)/N=C(\NC(=O)NCC)N2CCOCC2)CC1.
What is the InChIKey of N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The InChIKey is UQPJUBLTFHYOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O3/c1-5-9-29-10-7-23(17-24,8-11-29)28-20(31)19(16-18(3)4)26-21(27-22(32)25-6-2)30-12-14-33-15-13-30/h18-19H,5-16H2,1-4H3,(H,28,31)(H2,25,26,27,32).
What are the key properties of N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide has a molecular weight of 463.63 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is sourced from PubChem (CID 91282381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).