[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

C24H35N5O2 — CID 142102341

IUPAC[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCC/C(=N\C)N(CC)c2ccc(N)cc2)c(C)c1
InChIInChI=1S/C24H35N5O2/c1-6-28(7-2)21-13-14-22(18(4)17-21)27-24(30)31-16-15-23(26-5)29(8-3)20-11-9-19(25)10-12-20/h9-14,17H,6-8,15-16,25H2,1-5H3,(H,27,30)/b26-23+
InChIKeyVTFYSAGHLCFWAL-WNAAXNPUSA-N
MW425.58 g/mol
LogP4.92
Rot. Bonds9

About [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 142102341) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID142102341
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCC/C(=N\C)N(CC)c2ccc(N)cc2)c(C)c1
InChIInChI=1S/C24H35N5O2/c1-6-28(7-2)21-13-14-22(18(4)17-21)27-24(30)31-16-15-23(26-5)29(8-3)20-11-9-19(25)10-12-20/h9-14,17H,6-8,15-16,25H2,1-5H3,(H,27,30)/b26-23+
InChIKeyVTFYSAGHLCFWAL-WNAAXNPUSA-N
XLogP4.92
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N'-(2-amino-5-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108532401
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
butyl N-[5-(diethylamino)-2-nitrosophenyl]carbamate
CID 54332906
2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964746
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22948506
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 142102341) is [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCC/C(=N\C)N(CC)c2ccc(N)cc2)c(C)c1.
What is the InChIKey of [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is VTFYSAGHLCFWAL-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-6-28(7-2)21-13-14-22(18(4)17-21)27-24(30)31-16-15-23(26-5)29(8-3)20-11-9-19(25)10-12-20/h9-14,17H,6-8,15-16,25H2,1-5H3,(H,27,30)/b26-23+.
What are the key properties of [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 425.58 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 142102341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).