N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide

C18H26N4O2 — CID 111316036

IUPACN-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NC1CCOc2ccccc21
InChIInChI=1S/C18H26N4O2/c1-19-18(20-11-4-7-17(23)21-13-8-9-13)22-15-10-12-24-16-6-3-2-5-14(15)16/h2-3,5-6,13,15H,4,7-12H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyMFVXCBLJTYKNFP-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.73
Rot. Bonds6

About N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide (PubChem CID 111316036) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
PubChem CID111316036
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC NameN-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NC1CCOc2ccccc21
InChIInChI=1S/C18H26N4O2/c1-19-18(20-11-4-7-17(23)21-13-8-9-13)22-15-10-12-24-16-6-3-2-5-14(15)16/h2-3,5-6,13,15H,4,7-12H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyMFVXCBLJTYKNFP-UHFFFAOYSA-N
XLogP1.73
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-(3,4-dihydro-2H-chromen-4-ylamino)-5-oxopentanoic acid
CID 43580055
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 167867961
4-chloro-N-(3,4-dihydro-2H-chromen-4-yl)butanamide
CID 63309102
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160587
N-cyclopropyl-4-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]butanamide
CID 111348850
1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
CID 111977394
methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate
CID 9095280
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948240
N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide
CID 111373931
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316098

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide (CID 111316036) is N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)NC1CC1)NC1CCOc2ccccc21.
What is the InChIKey of N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide?
The InChIKey is MFVXCBLJTYKNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-19-18(20-11-4-7-17(23)21-13-8-9-13)22-15-10-12-24-16-6-3-2-5-14(15)16/h2-3,5-6,13,15H,4,7-12H2,1H3,(H,21,23)(H2,19,20,22).
What are the key properties of N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide has a molecular weight of 330.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide is sourced from PubChem (CID 111316036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).