3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide

C19H29Cl2N5O2 — CID 110971701

IUPAC3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H29Cl2N5O2/c1-2-22-19(24-6-3-9-26-10-12-28-13-11-26)25-8-7-23-18(27)15-4-5-16(20)17(21)14-15/h4-5,14H,2-3,6-13H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyMQKDIUUXBOZSDR-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.00
Rot. Bonds9

About 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 110971701) has the molecular formula C19H29Cl2N5O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID110971701
Molecular FormulaC19H29Cl2N5O2
Molecular Weight430.38 g/mol
Exact Mass429.17
IUPAC Name3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H29Cl2N5O2/c1-2-22-19(24-6-3-9-26-10-12-28-13-11-26)25-8-7-23-18(27)15-4-5-16(20)17(21)14-15/h4-5,14H,2-3,6-13H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyMQKDIUUXBOZSDR-UHFFFAOYSA-N
XLogP2.00
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
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

3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111020933
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111188269
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111187375
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111883185
3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111943998
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972073
3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
3,4-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 110444148
N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111325160
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
CID 110971449

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (CID 110971701) is 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CCCN1CCOCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is MQKDIUUXBOZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2N5O2/c1-2-22-19(24-6-3-9-26-10-12-28-13-11-26)25-8-7-23-18(27)15-4-5-16(20)17(21)14-15/h4-5,14H,2-3,6-13H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 430.38 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 110971701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).