N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide

C25H40N4O4 — CID 143914531

IUPACN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide
SMILESC=CCN/N=C(\N)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C25H40N4O4/c1-4-15-27-28-25(26)21-10-8-9-20(18-21)13-16-33-17-14-23(30)29(19-24(31-2)32-3)22-11-6-5-7-12-22/h4,8-10,18,22,24,27H,1,5-7,11-17,19H2,2-3H3,(H2,26,28)
InChIKeyYOFMIORAIIESAY-UHFFFAOYSA-N
MW460.62 g/mol
LogP2.81
Rot. Bonds15

About N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide

N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide (PubChem CID 143914531) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide
PubChem CID143914531
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide
SMILESC=CCN/N=C(\N)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C25H40N4O4/c1-4-15-27-28-25(26)21-10-8-9-20(18-21)13-16-33-17-14-23(30)29(19-24(31-2)32-3)22-11-6-5-7-12-22/h4,8-10,18,22,24,27H,1,5-7,11-17,19H2,2-3H3,(H2,26,28)
InChIKeyYOFMIORAIIESAY-UHFFFAOYSA-N
XLogP2.81
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide (CID 143914531) is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide is C=CCN/N=C(\N)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide?
The InChIKey is YOFMIORAIIESAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-4-15-27-28-25(26)21-10-8-9-20(18-21)13-16-33-17-14-23(30)29(19-24(31-2)32-3)22-11-6-5-7-12-22/h4,8-10,18,22,24,27H,1,5-7,11-17,19H2,2-3H3,(H2,26,28).
What are the key properties of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide?
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide has a molecular weight of 460.62 g/mol, XLogP of 2.81, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 143914531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).