4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide

C14H18ClN3O2 — CID 94658631

IUPAC4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide
SMILESNC(=O)CCCNC(=O)N[C@H]1CCc2c(Cl)cccc21
InChIInChI=1S/C14H18ClN3O2/c15-11-4-1-3-10-9(11)6-7-12(10)18-14(20)17-8-2-5-13(16)19/h1,3-4,12H,2,5-8H2,(H2,16,19)(H2,17,18,20)/t12-/m0/s1
InChIKeyFOTZYXCGJQZBEZ-LBPRGKRZSA-N
MW295.77 g/mol
LogP1.89
Rot. Bonds5

About 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide

4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide (PubChem CID 94658631) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide.

Molecular Properties

Compound Name4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide
PubChem CID94658631
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide
SMILESNC(=O)CCCNC(=O)N[C@H]1CCc2c(Cl)cccc21
InChIInChI=1S/C14H18ClN3O2/c15-11-4-1-3-10-9(11)6-7-12(10)18-14(20)17-8-2-5-13(16)19/h1,3-4,12H,2,5-8H2,(H2,16,19)(H2,17,18,20)/t12-/m0/s1
InChIKeyFOTZYXCGJQZBEZ-LBPRGKRZSA-N
XLogP1.89
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[(3-chloro-2-methylphenyl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71456135
(4S)-N-[(3-chloro-2-methylphenyl)methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 71463304
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 51092205
1-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)piperidine-1,4-dicarboxamide
CID 53511578
N-(3-chloro-2-methylbenzyl)-4-(2-oxopyrrolidin-1-yl)butanamide
CID 77087995
4-[[(2S)-1-(2-chlorophenyl)propan-2-yl]carbamoylamino]butanamide
CID 93785817
N-(3-chloro-2-methylbenzyl)-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 131911195
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051269
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051272
1-(6-chloro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051428
1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051434
1-(6,7-dichloro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051435

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide?
The IUPAC name of 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide (CID 94658631) is 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide.
What is the SMILES notation for 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide?
The canonical SMILES for 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide is NC(=O)CCCNC(=O)N[C@H]1CCc2c(Cl)cccc21.
What is the InChIKey of 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide?
The InChIKey is FOTZYXCGJQZBEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-11-4-1-3-10-9(11)6-7-12(10)18-14(20)17-8-2-5-13(16)19/h1,3-4,12H,2,5-8H2,(H2,16,19)(H2,17,18,20)/t12-/m0/s1.
What are the key properties of 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide?
4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide has a molecular weight of 295.77 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]butanamide is sourced from PubChem (CID 94658631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).