N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide

C21H22N4O3 — CID 55878588

IUPACN-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
SMILESN#CCCCOc1cccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c1
InChIInChI=1S/C21H22N4O3/c22-12-1-2-13-28-19-5-3-4-18(14-19)23-20(26)15-6-8-16(9-7-15)24-21(27)25-17-10-11-17/h3-9,14,17H,1-2,10-11,13H2,(H,23,26)(H2,24,25,27)
InChIKeyLAKMRWYBBKGBBG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.91
Rot. Bonds8

About N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide

N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide (PubChem CID 55878588) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
PubChem CID55878588
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
SMILESN#CCCCOc1cccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c1
InChIInChI=1S/C21H22N4O3/c22-12-1-2-13-28-19-5-3-4-18(14-19)23-20(26)15-6-8-16(9-7-15)24-21(27)25-17-10-11-17/h3-9,14,17H,1-2,10-11,13H2,(H,23,26)(H2,24,25,27)
InChIKeyLAKMRWYBBKGBBG-UHFFFAOYSA-N
XLogP3.91
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
CID 51116767
4-(cyclopropylcarbamoylamino)-N-phenylbenzamide
CID 39885806
4-(phenylcarbamoylamino)-N-(3-propoxyphenyl)benzamide
CID 38825151
N-[4-(cyclopropylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 46553769
4-(cyclopropylcarbamoylamino)-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 55678662
2-amino-N-[3-(3-cyanopropoxy)phenyl]cyclopentane-1-carboxamide
CID 64822399
1-[(2-chlorophenyl)methyl]-N-[3-(3-cyanopropoxy)phenyl]-6-oxopyridine-3-carboxamide
CID 112846111
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide (CID 55878588) is N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide is N#CCCCOc1cccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide?
The InChIKey is LAKMRWYBBKGBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-12-1-2-13-28-19-5-3-4-18(14-19)23-20(26)15-6-8-16(9-7-15)24-21(27)25-17-10-11-17/h3-9,14,17H,1-2,10-11,13H2,(H,23,26)(H2,24,25,27).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide?
N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide is sourced from PubChem (CID 55878588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).