ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate

C14H21N3O3 — CID 163196881

IUPACethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate
SMILESCCOC(=O)NCCCC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H21N3O3/c1-2-20-14(19)16-9-3-4-13(18)17-12-7-5-11(10-15)6-8-12/h5-8H,2-4,9-10,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyPPYHSTPLEQXAIO-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.61
Rot. Bonds7

About ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate

ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate (PubChem CID 163196881) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate
PubChem CID163196881
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate
SMILESCCOC(=O)NCCCC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C14H21N3O3/c1-2-20-14(19)16-9-3-4-13(18)17-12-7-5-11(10-15)6-8-12/h5-8H,2-4,9-10,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyPPYHSTPLEQXAIO-UHFFFAOYSA-N
XLogP1.61
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(aminomethyl)phenyl]-N-(4-methylphenyl)butanediamide
CID 143641353
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate
CID 46427395
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
N-[4-(aminomethyl)phenyl]-3-(2-butoxyethoxy)propanamide
CID 28996025
ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 72946782
ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate
CID 91279450
N-[4-(aminomethyl)phenyl]-3-butylsulfonylpropanamide
CID 64696802
N-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 43152378
4-[[4-(aminomethyl)phenyl]carbamoylamino]-N-cyclopropylbutanamide
CID 79382010
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
ethyl N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]carbamate
CID 60747824

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate?
The IUPAC name of ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate (CID 163196881) is ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate.
What is the SMILES notation for ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate?
The canonical SMILES for ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate is CCOC(=O)NCCCC(=O)Nc1ccc(CN)cc1.
What is the InChIKey of ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate?
The InChIKey is PPYHSTPLEQXAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-20-14(19)16-9-3-4-13(18)17-12-7-5-11(10-15)6-8-12/h5-8H,2-4,9-10,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate?
ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 163196881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).