N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide

C16H17ClN6O — CID 54149924

IUPACN-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(N)=N/C(N)=N/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN6O/c1-10(24)20-12-6-8-14(9-7-12)22-16(19)23-15(18)21-13-4-2-11(17)3-5-13/h2-9H,1H3,(H,20,24)(H5,18,19,21,22,23)
InChIKeyOHAQSRWWWRWRPQ-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.67
Rot. Bonds3

About N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide

N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide (PubChem CID 54149924) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide
PubChem CID54149924
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC NameN-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(N)=N/C(N)=N/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN6O/c1-10(24)20-12-6-8-14(9-7-12)22-16(19)23-15(18)21-13-4-2-11(17)3-5-13/h2-9H,1H3,(H,20,24)(H5,18,19,21,22,23)
InChIKeyOHAQSRWWWRWRPQ-UHFFFAOYSA-N
XLogP2.67
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.67
H-Bond Donors ≤ 54
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-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide
CID 25077314
[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
CID 21492875
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
2-[N'-(4-chlorophenyl)carbamimidoyl]-1,1-dimethylguanidine
CID 123842816
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride
CID 68712256
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
1-(4-chlorophenyl)-2-methylguanidine
CID 20543496
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid
CID 154313965

Frequently Asked Questions

What is the IUPAC name of N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide (CID 54149924) is N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(NC(N)=N/C(N)=N/c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide?
The InChIKey is OHAQSRWWWRWRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-10(24)20-12-6-8-14(9-7-12)22-16(19)23-15(18)21-13-4-2-11(17)3-5-13/h2-9H,1H3,(H,20,24)(H5,18,19,21,22,23).
What are the key properties of N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide?
N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide has a molecular weight of 344.81 g/mol, XLogP of 2.67, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide is sourced from PubChem (CID 54149924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).