N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide

C13H18ClN5O — CID 21257332

IUPACN-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide
SMILES[H]/N=C(\N)N(C(=O)c1cccc(CCl)c1)N1CCNCC1
InChIInChI=1S/C13H18ClN5O/c14-9-10-2-1-3-11(8-10)12(20)19(13(15)16)18-6-4-17-5-7-18/h1-3,8,17H,4-7,9H2,(H3,15,16)
InChIKeyANZOJTBIKXCVJB-UHFFFAOYSA-N
MW295.77 g/mol
LogP0.58
Rot. Bonds3

About N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide

N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide (PubChem CID 21257332) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide
PubChem CID21257332
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC NameN-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide
SMILES[H]/N=C(\N)N(C(=O)c1cccc(CCl)c1)N1CCNCC1
InChIInChI=1S/C13H18ClN5O/c14-9-10-2-1-3-11(8-10)12(20)19(13(15)16)18-6-4-17-5-7-18/h1-3,8,17H,4-7,9H2,(H3,15,16)
InChIKeyANZOJTBIKXCVJB-UHFFFAOYSA-N
XLogP0.58
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate
CID 67627432
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
1-[3-(chloromethyl)benzoyl]piperidine-4-carboxamide
CID 43333364
3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide
CID 62839603
1-benzyl-1-piperazin-1-ylurea
CID 155292874
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-chloro-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265586
3-(chloromethyl)-N-cyclohexyl-N-methylbenzamide
CID 10611761
3-(chloromethyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 43271895
3-(chloromethyl)benzoate chloride
CID 22464899
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide?
The IUPAC name of N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide (CID 21257332) is N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide.
What is the SMILES notation for N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide?
The canonical SMILES for N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide is [H]/N=C(\N)N(C(=O)c1cccc(CCl)c1)N1CCNCC1.
What is the InChIKey of N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide?
The InChIKey is ANZOJTBIKXCVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c14-9-10-2-1-3-11(8-10)12(20)19(13(15)16)18-6-4-17-5-7-18/h1-3,8,17H,4-7,9H2,(H3,15,16).
What are the key properties of N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide?
N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide has a molecular weight of 295.77 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-3-(chloromethyl)-N-piperazin-1-ylbenzamide is sourced from PubChem (CID 21257332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).