2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide

C14H18N4O2 — CID 83114640

IUPAC2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCCNC(N)=O)c1
InChIInChI=1S/C14H18N4O2/c1-10-4-5-11(3-2-6-15)12(9-10)13(19)17-7-8-18-14(16)20/h4-5,9H,6-8,15H2,1H3,(H,17,19)(H3,16,18,20)
InChIKeyNDTCCKPNLZHTCQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.30
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide

2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide (PubChem CID 83114640) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
PubChem CID83114640
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCCNC(N)=O)c1
InChIInChI=1S/C14H18N4O2/c1-10-4-5-11(3-2-6-15)12(9-10)13(19)17-7-8-18-14(16)20/h4-5,9H,6-8,15H2,1H3,(H,17,19)(H3,16,18,20)
InChIKeyNDTCCKPNLZHTCQ-UHFFFAOYSA-N
XLogP-0.30
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
CID 81111595
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106897509
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
CID 81112112
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81112516
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide (CID 83114640) is 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide is Cc1ccc(C#CCN)c(C(=O)NCCNC(N)=O)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide?
The InChIKey is NDTCCKPNLZHTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-4-5-11(3-2-6-15)12(9-10)13(19)17-7-8-18-14(16)20/h4-5,9H,6-8,15H2,1H3,(H,17,19)(H3,16,18,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide has a molecular weight of 274.32 g/mol, XLogP of -0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide is sourced from PubChem (CID 83114640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).