1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea

C16H25ClN4O — CID 21161380

IUPAC1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCCCCCCCc1ccc(N(C)C(=O)N=C(N)N)c(Cl)c1
InChIInChI=1S/C16H25ClN4O/c1-3-4-5-6-7-8-12-9-10-14(13(17)11-12)21(2)16(22)20-15(18)19/h9-11H,3-8H2,1-2H3,(H4,18,19,20,22)
InChIKeyOQCHMSYZEZXHKC-UHFFFAOYSA-N
MW324.86 g/mol
LogP3.68
Rot. Bonds7

About 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea

1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea (PubChem CID 21161380) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea.

Molecular Properties

Compound Name1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea
PubChem CID21161380
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCCCCCCCc1ccc(N(C)C(=O)N=C(N)N)c(Cl)c1
InChIInChI=1S/C16H25ClN4O/c1-3-4-5-6-7-8-12-9-10-14(13(17)11-12)21(2)16(22)20-15(18)19/h9-11H,3-8H2,1-2H3,(H4,18,19,20,22)
InChIKeyOQCHMSYZEZXHKC-UHFFFAOYSA-N
XLogP3.68
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-heptylaniline
CID 21161447
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 2-chloro-4-pentylbenzoate
CID 154455158
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
4-octylbenzamide;hydrochloride
CID 131740255
2-ethyl-4-heptylphenol
CID 58289223
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
1-chloro-3-octylbenzene
CID 11458768
(2-chlorophenyl)-(5-dodecyl-2-hydroxyphenyl)methanone
CID 71393448
carbamoyl-(4-nonylphenyl)carbamic acid
CID 18988894
N'-(4-dodecylphenyl)oxamide
CID 118096540
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea?
The IUPAC name of 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea (CID 21161380) is 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea.
What is the SMILES notation for 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea?
The canonical SMILES for 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea is CCCCCCCc1ccc(N(C)C(=O)N=C(N)N)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea?
The InChIKey is OQCHMSYZEZXHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O/c1-3-4-5-6-7-8-12-9-10-14(13(17)11-12)21(2)16(22)20-15(18)19/h9-11H,3-8H2,1-2H3,(H4,18,19,20,22).
What are the key properties of 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea?
1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea has a molecular weight of 324.86 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-heptylphenyl)-3-(diaminomethylidene)-1-methylurea is sourced from PubChem (CID 21161380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).