benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate

C20H29N5O3 — CID 162109745

IUPACbenzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1N.Nc1ccccc1N
InChIInChI=1S/C14H21N3O3.C6H8N2/c1-14(2,3)20-13(19)16-9-8-12(18)17-11-7-5-4-6-10(11)15;7-5-3-1-2-4-6(5)8/h4-7H,8-9,15H2,1-3H3,(H,16,19)(H,17,18);1-4H,7-8H2
InChIKeyZFZJBBILPFQETD-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.97
Rot. Bonds4

About benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate

benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate (PubChem CID 162109745) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
PubChem CID162109745
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Namebenzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1N.Nc1ccccc1N
InChIInChI=1S/C14H21N3O3.C6H8N2/c1-14(2,3)20-13(19)16-9-8-12(18)17-11-7-5-4-6-10(11)15;7-5-3-1-2-4-6(5)8/h4-7H,8-9,15H2,1-3H3,(H,16,19)(H,17,18);1-4H,7-8H2
InChIKeyZFZJBBILPFQETD-UHFFFAOYSA-N
XLogP2.97
TPSA145.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate
CID 70812164
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
tert-butyl N-[3-[2-[(2-methylprop-2-enoylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921120
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318
tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920228
N-[4-(2-aminoanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 119422393
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate?
The IUPAC name of benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate (CID 162109745) is benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate?
The canonical SMILES for benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1N.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate?
The InChIKey is ZFZJBBILPFQETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C6H8N2/c1-14(2,3)20-13(19)16-9-8-12(18)17-11-7-5-4-6-10(11)15;7-5-3-1-2-4-6(5)8/h4-7H,8-9,15H2,1-3H3,(H,16,19)(H,17,18);1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate?
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 162109745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).