1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine

C12H18ClN5 — CID 24839276

IUPAC1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/Cc1ccccc1Cl)C(C)C
InChIInChI=1S/C12H18ClN5/c1-8(2)18(11(14)15)12(16)17-7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H3,14,15)(H2,16,17)
InChIKeyBTLWYOFQSHSLPK-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.76
Rot. Bonds3

About 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine

1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine (PubChem CID 24839276) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine
PubChem CID24839276
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/Cc1ccccc1Cl)C(C)C
InChIInChI=1S/C12H18ClN5/c1-8(2)18(11(14)15)12(16)17-7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H3,14,15)(H2,16,17)
InChIKeyBTLWYOFQSHSLPK-UHFFFAOYSA-N
XLogP1.76
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine
CID 24839256
1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine
CID 158542036
1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine
CID 24839332
2-[(2-chlorophenyl)methyl]-1-ethylguanidine
CID 62364154
N'-[(2-chlorophenyl)methyl]cyclopropanecarboximidamide
CID 63174432
1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine
CID 154120684
1-carbamimidoyl-2-[(3,4-dichlorophenyl)methyl]-1-methylguanidine
CID 24839304
1-carbamimidoyl-2-[(3,4-dichlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839303
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279
2-benzyl-1-carbamimidoyl-1-propylguanidine
CID 24839408
methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate
CID 18770699
3-[(2-chlorophenyl)methyl-methylamino]pentanimidamide
CID 61417055

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine (CID 24839276) is 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine is [H]/N=C(\N)N(/C(N)=N/Cc1ccccc1Cl)C(C)C.
What is the InChIKey of 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine?
The InChIKey is BTLWYOFQSHSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-8(2)18(11(14)15)12(16)17-7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H3,14,15)(H2,16,17).
What are the key properties of 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine?
1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine has a molecular weight of 267.76 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 24839276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).