1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea

C16H25N3O — CID 165476732

IUPAC1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1CCCc2ccccc2N1
InChIInChI=1S/C16H25N3O/c1-2-3-11-17-16(20)18-12-14-9-6-8-13-7-4-5-10-15(13)19-14/h4-5,7,10,14,19H,2-3,6,8-9,11-12H2,1H3,(H2,17,18,20)
InChIKeyBNWXAHPGOSYPQY-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.90
Rot. Bonds5

About 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea

1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea (PubChem CID 165476732) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea
PubChem CID165476732
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1CCCc2ccccc2N1
InChIInChI=1S/C16H25N3O/c1-2-3-11-17-16(20)18-12-14-9-6-8-13-7-4-5-10-15(13)19-14/h4-5,7,10,14,19H,2-3,6,8-9,11-12H2,1H3,(H2,17,18,20)
InChIKeyBNWXAHPGOSYPQY-UHFFFAOYSA-N
XLogP2.90
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(pyrrolidin-2-ylmethyl)urea
CID 62540044
2-naphthalen-1-yl-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)acetamide
CID 143997920
1-naphthalen-1-yl-3-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)urea
CID 46208985
1-pyridin-2-yl-3-[[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]methyl]urea
CID 95146009
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
(2-methylphenyl) N-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)carbamate
CID 143997720
(2S)-2-pentyl-1,2,3,4-tetrahydroquinoline
CID 15606332
1-(3-hydroxypropyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117234373
1-(1H-indol-4-yl)-3-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)urea
CID 70886973
tert-butyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamate
CID 131227813
1-(1-methylindol-4-yl)-3-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)urea
CID 46208984

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea?
The IUPAC name of 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea (CID 165476732) is 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea.
What is the SMILES notation for 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea?
The canonical SMILES for 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea is CCCCNC(=O)NCC1CCCc2ccccc2N1.
What is the InChIKey of 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea?
The InChIKey is BNWXAHPGOSYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-2-3-11-17-16(20)18-12-14-9-6-8-13-7-4-5-10-15(13)19-14/h4-5,7,10,14,19H,2-3,6,8-9,11-12H2,1H3,(H2,17,18,20).
What are the key properties of 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea?
1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea has a molecular weight of 275.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea is sourced from PubChem (CID 165476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).