1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C14H21N7O — CID 69111932

IUPAC1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCNCCCCNC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C14H21N7O/c1-15-8-3-4-9-16-14(22)17-12-7-5-6-11(10-12)13-18-19-20-21(13)2/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,16,17,22)
InChIKeyQNHBCSAOOBDLAZ-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.00
Rot. Bonds7

About 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 69111932) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID69111932
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCNCCCCNC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C14H21N7O/c1-15-8-3-4-9-16-14(22)17-12-7-5-6-11(10-12)13-18-19-20-21(13)2/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,16,17,22)
InChIKeyQNHBCSAOOBDLAZ-UHFFFAOYSA-N
XLogP1.00
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862593
N-[4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 48783055
N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
CID 112723851
1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 55698753
(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
3-chloro-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
CID 30414116
1-hydroxy-N-[3-(1-methyltetrazol-5-yl)phenyl]cyclopentane-1-carboxamide
CID 110907120
3-amino-3-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 64684421
2-(4-methylphenoxy)-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 26122709
N-[4-[3-(1-methyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 26124033
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897
(2S)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 103831156

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 69111932) is 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is CNCCCCNC(=O)Nc1cccc(-c2nnnn2C)c1.
What is the InChIKey of 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is QNHBCSAOOBDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-15-8-3-4-9-16-14(22)17-12-7-5-6-11(10-12)13-18-19-20-21(13)2/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,16,17,22).
What are the key properties of 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 303.37 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 69111932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).