N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C14H29N5O3S — CID 111928140

IUPACN-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCNC(=O)C1CC1
InChIInChI=1S/C14H29N5O3S/c1-3-15-14(17-8-5-9-19-23(21,22)4-2)18-11-10-16-13(20)12-6-7-12/h12,19H,3-11H2,1-2H3,(H,16,20)(H2,15,17,18)
InChIKeySBZSAYRSYWHRHT-UHFFFAOYSA-N
MW347.49 g/mol
LogP-0.60
Rot. Bonds11

About N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111928140) has the molecular formula C14H29N5O3S and a molecular weight of 347.49 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111928140
Molecular FormulaC14H29N5O3S
Molecular Weight347.49 g/mol
Exact Mass347.20
IUPAC NameN-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCNC(=O)C1CC1
InChIInChI=1S/C14H29N5O3S/c1-3-15-14(17-8-5-9-19-23(21,22)4-2)18-11-10-16-13(20)12-6-7-12/h12,19H,3-11H2,1-2H3,(H,16,20)(H2,15,17,18)
InChIKeySBZSAYRSYWHRHT-UHFFFAOYSA-N
XLogP-0.60
TPSA111.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111947635
N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111573671
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110977680
N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111387215
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(3-methoxypropyl)guanidine
CID 110974537
N-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111927159
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-propan-2-ylguanidine
CID 111127023
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928242
2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111869847

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111928140) is N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCCNS(=O)(=O)CC)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is SBZSAYRSYWHRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O3S/c1-3-15-14(17-8-5-9-19-23(21,22)4-2)18-11-10-16-13(20)12-6-7-12/h12,19H,3-11H2,1-2H3,(H,16,20)(H2,15,17,18).
What are the key properties of N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 347.49 g/mol, XLogP of -0.60, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111928140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).