tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate

C16H25N3O4 — CID 104932608

IUPACtert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
SMILESCOc1c(N)cccc1C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(21)19-10-6-9-18-14(20)11-7-5-8-12(17)13(11)22-4/h5,7-8H,6,9-10,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyXUHOSGYEWBLQNN-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.92
Rot. Bonds6

About tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate (PubChem CID 104932608) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
PubChem CID104932608
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
SMILESCOc1c(N)cccc1C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(21)19-10-6-9-18-14(20)11-7-5-8-12(17)13(11)22-4/h5,7-8H,6,9-10,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyXUHOSGYEWBLQNN-UHFFFAOYSA-N
XLogP1.92
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-hydroxybutyl)-2-methoxybenzamide
CID 106840121
3-amino-N-(5-hydroxypentyl)-2-methoxybenzamide
CID 107316263
3-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-methoxybenzamide
CID 106274696
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
3-amino-N-[(2S)-2-hydroxypropyl]-2-methoxybenzamide
CID 107211143
3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide
CID 106242351
3-amino-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514863
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
methyl 6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]naphthalen-1-yl]oxypyridine-3-carboxylate
CID 170636902
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
3-amino-N-(cyclopentylmethyl)-2-methoxybenzamide
CID 113386375
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate (CID 104932608) is tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate is COc1c(N)cccc1C(=O)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate?
The InChIKey is XUHOSGYEWBLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-16(2,3)23-15(21)19-10-6-9-18-14(20)11-7-5-8-12(17)13(11)22-4/h5,7-8H,6,9-10,17H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate?
tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 104932608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).