1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate

C21H35N3O4 — CID 23342619

IUPAC1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)N(c1cccc(C)c1)C(C)OC(=O)NCCCC
InChIInChI=1S/C21H35N3O4/c1-6-8-13-22-20(25)27-17(4)24(19-12-10-11-16(3)15-19)18(5)28-21(26)23-14-9-7-2/h10-12,15,17-18H,6-9,13-14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyDYXMKVXEVXGIPH-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.55
Rot. Bonds11

About 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate

1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate (PubChem CID 23342619) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate
PubChem CID23342619
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)N(c1cccc(C)c1)C(C)OC(=O)NCCCC
InChIInChI=1S/C21H35N3O4/c1-6-8-13-22-20(25)27-17(4)24(19-12-10-11-16(3)15-19)18(5)28-21(26)23-14-9-7-2/h10-12,15,17-18H,6-9,13-14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyDYXMKVXEVXGIPH-UHFFFAOYSA-N
XLogP4.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate
CID 67925598
2-N-butyl-1-N-ethyl-1-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109131399
[(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate
CID 141398944
2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
CID 18692796
(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108833842
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
N-butyl-N'-[(3-methylphenyl)methyl]oxamide
CID 108983947
1-ethyl-3-(3-methoxypropyl)-1-(3-methylphenyl)urea
CID 108988156
methyl N-[2-(N-acetyl-3-methylanilino)ethyl]carbamate
CID 113057469
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 132704874
4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 70633161
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide
CID 81361574

Frequently Asked Questions

What is the IUPAC name of 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate?
The IUPAC name of 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate (CID 23342619) is 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate.
What is the SMILES notation for 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate?
The canonical SMILES for 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate is CCCCNC(=O)OC(C)N(c1cccc(C)c1)C(C)OC(=O)NCCCC.
What is the InChIKey of 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate?
The InChIKey is DYXMKVXEVXGIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-6-8-13-22-20(25)27-17(4)24(19-12-10-11-16(3)15-19)18(5)28-21(26)23-14-9-7-2/h10-12,15,17-18H,6-9,13-14H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate?
1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate has a molecular weight of 393.53 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate is sourced from PubChem (CID 23342619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).