N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide

C15H21N3O2 — CID 115452960

IUPACN-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C2(CN)CC2)cc1
InChIInChI=1S/C15H21N3O2/c1-11-2-4-12(5-3-11)13(19)17-8-9-18-14(20)15(10-16)6-7-15/h2-5H,6-10,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyMSACBHHQKFJLBS-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.58
Rot. Bonds6

About N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide

N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide (PubChem CID 115452960) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide
PubChem CID115452960
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C2(CN)CC2)cc1
InChIInChI=1S/C15H21N3O2/c1-11-2-4-12(5-3-11)13(19)17-8-9-18-14(20)15(10-16)6-7-15/h2-5H,6-10,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyMSACBHHQKFJLBS-UHFFFAOYSA-N
XLogP0.58
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-methylbenzamide;hydrochloride
CID 119742072
4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
CID 120921353
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
[1-(aminomethyl)cyclopropyl]-(4-methylphenyl)methanone
CID 116601146
4-[[[1-(aminomethyl)cyclopropanecarbonyl]amino]methyl]-N-methylbenzamide
CID 115453093
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 115452592
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide
CID 65227665
N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
CID 104684616

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide (CID 115452960) is N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)C2(CN)CC2)cc1.
What is the InChIKey of N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is MSACBHHQKFJLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11-2-4-12(5-3-11)13(19)17-8-9-18-14(20)15(10-16)6-7-15/h2-5H,6-10,16H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide?
N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 115452960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).