ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

C22H29FN4O3 — CID 167224940

IUPACethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1NC(=O)CCCCCN
InChIInChI=1S/C22H29FN4O3/c1-2-30-22(29)27-19-12-11-18(25-15-16-7-9-17(23)10-8-16)14-20(19)26-21(28)6-4-3-5-13-24/h7-12,14,25H,2-6,13,15,24H2,1H3,(H,26,28)(H,27,29)
InChIKeySEGNOSGHGNZOIC-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.46
Rot. Bonds11

About ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate (PubChem CID 167224940) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
PubChem CID167224940
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Nameethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1NC(=O)CCCCCN
InChIInChI=1S/C22H29FN4O3/c1-2-30-22(29)27-19-12-11-18(25-15-16-7-9-17(23)10-8-16)14-20(19)26-21(28)6-4-3-5-13-24/h7-12,14,25H,2-6,13,15,24H2,1H3,(H,26,28)(H,27,29)
InChIKeySEGNOSGHGNZOIC-UHFFFAOYSA-N
XLogP4.46
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420687
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
CID 154663608
7-amino-N-(4-fluoro-2-methylphenyl)heptanamide;hydrochloride
CID 119679598
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
7-amino-N-[4-fluoro-2-(propan-2-ylamino)phenyl]heptanamide
CID 119873503
ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate (CID 167224940) is ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1NC(=O)CCCCCN.
What is the InChIKey of ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The InChIKey is SEGNOSGHGNZOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-2-30-22(29)27-19-12-11-18(25-15-16-7-9-17(23)10-8-16)14-20(19)26-21(28)6-4-3-5-13-24/h7-12,14,25H,2-6,13,15,24H2,1H3,(H,26,28)(H,27,29).
What are the key properties of ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate has a molecular weight of 416.50 g/mol, XLogP of 4.46, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 167224940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).