propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate

C18H29N3O3 — CID 147302084

IUPACpropan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@@H](C)Cc1ccc(OCCCCN=C(N)N)cc1
InChIInChI=1S/C18H29N3O3/c1-13(2)24-17(22)14(3)12-15-6-8-16(9-7-15)23-11-5-4-10-21-18(19)20/h6-9,13-14H,4-5,10-12H2,1-3H3,(H4,19,20,21)/t14-/m0/s1
InChIKeyCWHFFQAIWKYBJH-AWEZNQCLSA-N
MW335.45 g/mol
LogP2.25
Rot. Bonds10

About propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate

propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate (PubChem CID 147302084) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
PubChem CID147302084
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namepropan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@@H](C)Cc1ccc(OCCCCN=C(N)N)cc1
InChIInChI=1S/C18H29N3O3/c1-13(2)24-17(22)14(3)12-15-6-8-16(9-7-15)23-11-5-4-10-21-18(19)20/h6-9,13-14H,4-5,10-12H2,1-3H3,(H4,19,20,21)/t14-/m0/s1
InChIKeyCWHFFQAIWKYBJH-AWEZNQCLSA-N
XLogP2.25
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
CID 20620092
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid
CID 77333969
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641
methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate
CID 77169775
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
2-amino-6-(diaminomethylideneamino)-N-[1-(4-methoxyphenyl)propan-2-yl]hexanamide
CID 59582141
3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 23576963
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-[4-(2-hydroxypropyl)phenoxy]acetamide
CID 115495800

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate (CID 147302084) is propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate is CC(C)OC(=O)[C@@H](C)Cc1ccc(OCCCCN=C(N)N)cc1.
What is the InChIKey of propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate?
The InChIKey is CWHFFQAIWKYBJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13(2)24-17(22)14(3)12-15-6-8-16(9-7-15)23-11-5-4-10-21-18(19)20/h6-9,13-14H,4-5,10-12H2,1-3H3,(H4,19,20,21)/t14-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate?
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate has a molecular weight of 335.45 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 147302084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).